PubChemLite - 538337-29-0 (C24H28ClN5OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)NCC2=NN=C(N2CC=C)SCC(=O)N(C3=CC=CC=C3)C(C)C

InChI

InChI=1S/C24H28ClN5OS/c1-5-14-29-22(15-26-21-13-9-12-20(25)18(21)4)27-28-24(29)32-16-23(31)30(17(2)3)19-10-7-6-8-11-19/h5-13,17,26H,1,14-16H2,2-4H3

InChIKey

IWJYKNJBRBACET-UHFFFAOYSA-N

Compound name

2-[[5-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	470.17760	214.1
[M+Na]+	492.15954	220.3
[M-H]-	468.16304	221.4
[M+NH4]+	487.20414	221.5
[M+K]+	508.13348	212.8
[M+H-H2O]+	452.16758	203.4
[M+HCOO]-	514.16852	224.8
[M+CH3COO]-	528.18417	241.3
[M+Na-2H]-	490.14499	209.8
[M]+	469.16977	221.0
[M]-	469.17087	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.17760

214.1

[M+Na]+

492.15954

220.3

[M-H]-

468.16304

221.4

[M+NH4]+

487.20414

221.5

[M+K]+

508.13348

212.8

[M+H-H2O]+

452.16758

203.4

[M+HCOO]-

514.16852

224.8

[M+CH3COO]-

528.18417

241.3

[M+Na-2H]-

490.14499

209.8

[M]+

469.16977

221.0

[M]-

469.17087

221.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

538337-29-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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